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Ethoxycarbonyl Isothiocyanate
CAS: 16182-04-0 | C4H5NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16182-04-0
Molecular Formula:
C4H5NO2S
Molecular Weight:
131.156 g/mol
Names and Synonyms:
Ethoxycarbonyl Isothiocyanate
Carbon(isothiocyanatidic) acid, ethyl ester
Carbonic acid, monoanhydride with isothiocyanic acid, ethyl ester
Carbonic acid, ethyl ester, anhydride with isothiocyanic acid
Ethyl isothiocyanatoformate
Carbethoxyisothiocyanate
Ethoxycarbonyl isothiocyanate
Carbonic acid ethyl ester isothiocyanate
Ethoxycarbonyl mustard oil
NSC 158480
Ethyl isothiocyanatocarbonate
Ethyl carbonisothiocyanatidate
O-Ethyl carbonisothiocyanatidate
Identifiers:
SMILES:
CCOC(=O)N=C=S
InChI:
InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.156 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.0040994 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.66 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2457 | RDKit |
| molecular_mass | 131.16 g/mol | Legacy Database |
| cas-boiling-point | 56 °C @ Press: 18 Torr None | Legacy Database |
| cas-canonical-smile | O=C(N=C=S)OCC None | Legacy Database |
| cas-inchi | InChI=1S/C4H5NO2S/c1-2-7-4(6)5-3-8/h2H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BDTDECDAHYOJRO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Ethoxycarbonyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.047999999999995 | RDKit |
